MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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emivirine

	Properties	Image
MNX_ID	MNXM52022
reference	chebi:44143
formula	C₁₇H₂₂N₂O₃
global charge	0
mol weight	302.374
InChIKey	MLILORUFDVLTSP-UHFFFAOYSA-N
InChI	InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
SMILES	CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC=CC=C1

MNX internals

InChI (mnx)	InChI=1/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
SMILES (mnx)	[CH3:1][CH2:4][O:22][CH2:11][N:19]1[C:14]([CH2:10][C:13]2=[CH:8][CH:6]=[CH:5][CH:7]=[CH:9]2)=[C:15]([CH:12]([CH3:2])[CH3:3])[C:16]([OH:20])=[N:18][C:17]1=[O:21]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:44143 chebi:44143 MLILORUFDVLTSP-UHFFFAOYSA-N	emivirine 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione Coactinon MKC-442
kegg.drug:D01055 keggD:D01055 MLILORUFDVLTSP-UHFFFAOYSA-N	Emivirine (USAN/INN) Coactinon (TN)
hmdb:HMDB0251775 MLILORUFDVLTSP-UHFFFAOYSA-N	Emivirine 1-(Ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione 6-BENZYL-1-ethoxymethyl-5-isopropyl uracil 6-Benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil 6-Benzyl-1-(ethoxymethyl)-5-isopropyluracil 6-Benzyl-1-ethoxymethyl-5-isopropyluracil 6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione Coactinon MKC 442 MKC-442 emivirine
keggD:M_D01055	secondary/obsolete/fantasy identifier